3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

C20H17ClN4O3 — CID 58406371

IUPAC3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1ocnc1C(=O)N1CCN2C(=O)c3cccn3CC12c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O3/c1-13-17(22-12-28-13)19(27)25-10-9-24-18(26)16-3-2-8-23(16)11-20(24,25)14-4-6-15(21)7-5-14/h2-8,12H,9-11H2,1H3
InChIKeyAQPWGMCEQHXGDE-UHFFFAOYSA-N
MW396.83 g/mol
LogP2.90
Rot. Bonds2

About 3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 58406371) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID58406371
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1ocnc1C(=O)N1CCN2C(=O)c3cccn3CC12c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O3/c1-13-17(22-12-28-13)19(27)25-10-9-24-18(26)16-3-2-8-23(16)11-20(24,25)14-4-6-15(21)7-5-14/h2-8,12H,9-11H2,1H3
InChIKeyAQPWGMCEQHXGDE-UHFFFAOYSA-N
XLogP2.90
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 58406371) is 3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is Cc1ocnc1C(=O)N1CCN2C(=O)c3cccn3CC12c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is AQPWGMCEQHXGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-13-17(22-12-28-13)19(27)25-10-9-24-18(26)16-3-2-8-23(16)11-20(24,25)14-4-6-15(21)7-5-14/h2-8,12H,9-11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 396.83 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 58406371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).